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SmTl2(TeO4)3

Alexandria ALEX

Alex-ID: agm004492811 · Space group: R-3m (#166)

Basic Information

Formula
SmTl2(TeO4)3
Alex-ID
agm004492811
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.47
ų
Cell a
7.6791
Å
Cell b
7.6791
Å
Cell c
7.6791
Å
α angle
57.86
°
β angle
57.86
°
γ angle
57.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTl2(TeO4)3
Sm
1.00 · 5.6%
Tl
2.00 · 11.1%
Te
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-1.6751
eV/atom
Corrected total energy
-108.5308
eV
Raw total energy
-100.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.2034
Total magnetisation
0.6310
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Tl(TeO3)2 Sm2TeO6 Tl2TeO6

Computed at

2022-06-20 20:48:01.884967

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004492811).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004492811
data_agm004492811
_cell_length_a     7.67911
_cell_length_b     7.67911
_cell_length_c     7.67911
_cell_angle_alpha  57.86033
_cell_angle_beta   57.86033
_cell_angle_gamma  57.86033
_cell_volume       304.46941
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.65354 0.65354 0.65354 1.00000
  Tl2 Tl 0.34646 0.34646 0.34646 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31049 0.31049 0.91784 1.00000
  O2 O 0.91900 0.91900 0.36623 1.00000
  O3 O 0.36623 0.91900 0.91900 1.00000
  O4 O 0.91784 0.31049 0.31049 1.00000
  O5 O 0.91900 0.36623 0.91900 1.00000
  O6 O 0.31049 0.91784 0.31049 1.00000
  O7 O 0.68951 0.68951 0.08216 1.00000
  O8 O 0.08100 0.08100 0.63377 1.00000
  O9 O 0.63377 0.08100 0.08100 1.00000
  O10 O 0.08216 0.68951 0.68951 1.00000
  O11 O 0.08100 0.63377 0.08100 1.00000
  O12 O 0.68951 0.08216 0.68951 1.00000
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